require 'test/unit'

require 'rdkit_chem'
include RDKit

class RDKitTest < Test::Unit::TestCase
  def test_ROMol
    # smi2mol = OBConversion.new
    # smi2mol.set_in_format("smi")

    # mol = OBMol.new
    # smi2mol.read_string(mol, 'CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C') # cholesterol, no chirality
    # mol.add_hydrogens

    # assert_equal(mol.num_atoms, 74)
    # assert_in_delta(mol.get_mol_wt, 386.65, 0.1)
    # assert_equal(mol.get_formula, "C27H46O")
  end
end
